LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# bulk Ti lattice

variable        x index 1
variable        y index 1
variable        z index 1

variable        xx equal 20*$x
variable        xx equal 20*1
variable        yy equal 20*$y
variable        yy equal 20*1
variable        zz equal 20*$z
variable        zz equal 20*1

units           metal
atom_style      atomic

variable       a equal 2.28806
variable       covera equal 1.58111
variable       sqrt3 equal sqrt(3.)
variable       theta equal PI/2.
variable       cos_theta equal round(cos(${theta}))
variable       cos_theta equal round(cos(1.5707963267949))
variable       sin_theta equal round(sin(${theta}))
variable       sin_theta equal round(sin(1.5707963267949))
variable       Dx equal 1.
variable       Dy equal ${covera}
variable       Dy equal 1.58111
variable       Dz equal sqrt(3.)

lattice        custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 1.58111 ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 1.58111 1.73205080756888                origin 0.25 0.25 0.15
Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362

variable       Xlo equal -round(9./(${a}*${Dx}))
variable       Xlo equal -round(9./(2.28806*${Dx}))
variable       Xlo equal -round(9./(2.28806*1))
variable       Xhi equal  round(9./(${a}*${Dx}))
variable       Xhi equal  round(9./(2.28806*${Dx}))
variable       Xhi equal  round(9./(2.28806*1))
variable       Ylo equal -round(9./(${a}*${Dy}))
variable       Ylo equal -round(9./(2.28806*${Dy}))
variable       Ylo equal -round(9./(2.28806*1.58111))
variable       Yhi equal  round(9./(${a}*${Dy}))
variable       Yhi equal  round(9./(2.28806*${Dy}))
variable       Yhi equal  round(9./(2.28806*1.58111))
variable       Zlo equal -round(3./(${a}*${Dz}))
variable       Zlo equal -round(3./(2.28806*${Dz}))
variable       Zlo equal -round(3./(2.28806*1.73205080756888))
variable       Zhi equal  round(3./(${a}*${Dz}))
variable       Zhi equal  round(3./(2.28806*${Dz}))
variable       Zhi equal  round(3./(2.28806*1.73205080756888))

region         box prism  ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 -1 1 0.0 0.0 0.0

boundary       p p p

create_box      1 box
Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 256 atoms
  using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass            * 47.90

velocity        all create 300.0 376847 loop geom

neighbor        1.0 bin
neigh_modify    every 1 delay 5 check yes

fix             1 all nve

thermo 1
thermo_style    custom step vol etotal press pxx pyy pxz
thermo_modify   format 2 %14.8f
thermo_modify   format 3 %14.8f
thermo_modify   format 4 %14.8f
thermo_modify   format 5 %14.8f
thermo_modify   format 6 %14.8f
thermo_modify   format 7 %14.8f


timestep        0.002
thermo          10

run             2000
Neighbor list info ...
  update: every = 1 steps, delay = 5 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 6 5 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.91 | 3.91 Mbytes
   Step         Volume         TotEng         Press           Pxx            Pyy            Pxz      
         0   2099.44698923   141.95084453 2770269.20500733 1849461.67282887 4612443.51948809  -200.92314181
        10   2099.44698923   136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424
        20   2099.44698923   140.14870590 2034227.20290597 2181759.00797868 1957240.30079100 -24556.64622746
        30   2099.44698923   141.93445362 2143757.61334882 2130997.29062662 2194778.91443186 -2919.77630179
        40   2099.44698923   142.77365516 2147955.66088043 2109635.72653715 2156587.62644743 -14244.60118806
        50   2099.44698923   142.87043233 2033334.38628842 1937442.59449182 2075504.44620003 37419.59959355
        60   2099.44698923   142.38830676 2138363.39987139 2004531.45133533 2210079.04632844 -163393.77296844
        70   2099.44698923   142.29741561 2074195.97510129 2006685.04815304 2111763.84115527 77094.68966752
        80   2099.44698923   142.49220468 2123101.40630001 2047646.63928723 2197988.27561128 -18271.98124007
        90   2099.44698923   142.67434162 2223896.82123570 2253076.13758682 2250603.62272739 -114786.38067562
       100   2099.44698923   144.11596935 2221059.47057083 2166972.05033758 2124132.88128236 14103.01463135
       110   2099.44698923   144.59582155 2178294.89834435 2136419.99945026 2293362.65352157 83796.79384278
       120   2099.44698923   145.31467921 2088728.12438738 2073042.17202669 2099497.34361092 18785.33875339
       130   2099.44698923   145.06214272 2057214.51005684 1975241.78793907 2142250.09678364 12591.75361455
       140   2099.44698923   146.28976143 2096554.50726649 2077376.79795514 2142990.52207713 -16791.54373987
       150   2099.44698923   144.80731479 2087150.62646344 2191868.17704541 2168208.12516542 -14365.74162027
       160   2099.44698923   145.18230276 2159234.15548529 2119660.90885823 2188266.40080029 -80465.21552462
       170   2099.44698923   145.79888273 2017869.96787267 2064331.04460334 1942513.99043848 25331.49352854
       180   2099.44698923   146.27160981 2130307.51915743 2094999.33154451 2178097.29660104 62391.17986166
       190   2099.44698923   146.32542506 2124318.97362109 2214623.30447431 2082878.61285287 14551.72870374
       200   2099.44698923   145.73872167 2042854.39810477 2024038.60667490 1915826.33988735 -71026.78951866
       210   2099.44698923   145.76567378 2092101.40121731 1983389.00586440 2303152.30620480 -73909.49622259
       220   2099.44698923   146.64905192 2090212.25420804 2042184.55471814 2115055.40769140 -153112.46874571
       230   2099.44698923   147.09048953 2084693.57633067 2031411.25849631 2211349.28026847 77370.54107812
       240   2099.44698923   147.67316611 2183052.08625830 2223422.27539035 2134808.79708579 -28489.48991570
       250   2099.44698923   148.33563114 2147367.64640435 2130064.21671482 2202178.16341367 -69592.26170981
       260   2099.44698923   147.94007981 1960331.05277058 1885808.76208374 1963094.98516125  -289.24405645
       270   2099.44698923   148.42034721 2136891.59378059 2002250.80794382 2181809.72679711 32919.44001446
       280   2099.44698923   148.83749934 2113319.01808370 2106791.63397036 2025701.39160803 43863.55367898
       290   2099.44698923   149.85721025 2066040.01583577 2120594.80937265 2036051.57084164 -7692.46531780
       300   2099.44698923   150.03859641 2082614.90550468 2214015.24523331 1931114.13280090 52817.44711403
       310   2099.44698923   150.85669967 2093270.39599199 2118076.67344504 2139048.26633376 -3009.80620143
       320   2099.44698923   151.22963828 2057003.26630051 2083561.47712713 2044475.74392877 -42775.55603672
       330   2099.44698923   151.92376487 2096150.72958482 2096966.25519622 2077631.13916708 -23623.04195510
       340   2099.44698923   150.94303223 2158659.56446188 2248918.94854061 2064783.54241159 28057.02201394
       350   2099.44698923   151.48570270 2009007.19272355 2029774.48390291 1946683.23920712 41103.40729622
       360   2099.44698923   151.04700043 2131710.51035485 2006313.64341997 2128298.25183328 -19386.89960103
       370   2099.44698923   151.63155193 2030431.05605391 2169313.72294362 1950654.21498558 -48250.87403553
       380   2099.44698923   152.27564582 2112724.20795638 2201066.39129071 2064660.00876207 -176175.94242716
       390   2099.44698923   151.60008514 2048455.57552609 2038984.66792203 1987442.79478198  6300.94678417
       400   2099.44698923   152.46359532 2111295.78955163 2161124.71930895 2054186.28584098 -48736.49992155
       410   2099.44698923   152.65353386 2032631.71992223 2043911.95058528 2023962.04421937 -91803.75805377
       420   2099.44698923   153.77496201 2121205.94345438 2075797.29485789 2083736.71911992 -4556.74162289
       430   2099.44698923   153.22924743 1970154.12760429 2008911.28111462 1908706.82760714 -46865.81466105
       440   2099.44698923   154.70865471 2187801.21895848 2202678.88693718 2165567.23238207  5111.19674125
       450   2099.44698923   153.71285438 2027898.51084473 1995788.15690639 2115422.82825291  6473.15586784
       460   2099.44698923   153.25750181 2013936.36851482 2091876.39670271 1785697.18013840 27460.62147570
       470   2099.44698923   152.64705884 2112247.18014738 2116658.19538657 2130150.75573317 103582.77944789
       480   2099.44698923   153.56933531 2042712.97750485 1973450.83042415 2090729.86156188 17738.38227892
       490   2099.44698923   154.58340916 2116029.55827588 2121120.50674684 2138979.04170930 101104.57703220
       500   2099.44698923   154.93685328 2089587.01897767 2083459.73898816 2108901.99041448 -23957.11498262
       510   2099.44698923   154.97083213 2133080.58019862 2016055.99432344 2109461.66341017 -63216.57011918
       520   2099.44698923   154.17695201 2098102.07556963 2058349.58975612 2161988.82703205 -90029.57793143
       530   2099.44698923   155.09655463 2115761.86500113 2099407.82180690 2068062.79372247 -88307.63310931
       540   2099.44698923   155.85193072 2090066.53405627 2109639.85988525 1995576.65230636  5925.53550422
       550   2099.44698923   157.24848615 2112143.49609529 2000090.26273229 2185714.64508299 -33290.89155309
       560   2099.44698923   157.87406453 2119099.58681551 2256804.34478658 2100641.83736579 -107373.01521020
       570   2099.44698923   158.54454009 2167376.34316435 2131082.89421723 2106828.83001616 -43833.07738698
       580   2099.44698923   158.62826951 2045202.35246481 2038916.22713589 2009733.33848871 -97103.42589774
       590   2099.44698923   158.92816045 2171260.11173225 2136950.65331318 2213796.07922421 -76012.72502972
       600   2099.44698923   159.57873145 1988815.25084667 2064547.23882210 1899534.55593129 -45467.18448560
       610   2099.44698923   159.50865258 2049754.06123405 2069889.75134913 2090465.05875982 -40963.81343630
       620   2099.44698923   159.78745155 2152348.88401416 2127130.79477845 2039719.72741800 42777.08695994
       630   2099.44698923   159.90551789 2115732.61806693 1950425.56544216 2190330.03833968 -13058.24644582
       640   2099.44698923   159.42170096 2186135.50351447 2047089.81106353 2289413.00341957 -60784.56805133
       650   2099.44698923   159.83248676 2102640.88647593 1972624.08658535 2109129.15879938  1345.97127431
       660   2099.44698923   160.50376214 2072388.66017460 2055598.16752663 2026658.38422727 -40393.08598701
       670   2099.44698923   159.92829718 2140499.41157818 2135911.64099194 2165290.67452014 54636.74654970
       680   2099.44698923   158.59703428 2107217.84677302 2108102.50636637 2100839.98021811 -35846.33681814
       690   2099.44698923   158.48477025 2183962.69636986 2038478.99255395 2232613.69206016 -22771.05050831
       700   2099.44698923   157.98999338 2011614.93035188 2002673.47411620 2042876.87744957 58785.27198415
       710   2099.44698923   158.21664268 2052888.96604201 2044429.29475873 2062038.68142813 -84886.09851992
       720   2099.44698923   158.39442312 2058242.37975492 2034719.15440237 2071729.00904775 -9656.94544818
       730   2099.44698923   157.17416088 2183114.08548821 2158925.80399991 2132043.26183869 -68560.89609547
       740   2099.44698923   158.66164418 2193412.57947841 2112837.71244929 2188924.40741452 -56488.33151046
       750   2099.44698923   158.72645608 2161119.58583604 2324566.80226083 2138038.75456344 13350.09788114
       760   2099.44698923   158.59867474 2149008.70287886 2194265.96809699 2200949.57739660  1880.60845347
       770   2099.44698923   159.49954990 2149788.93603828 2010824.61372609 2280252.90311289 23923.67372087
       780   2099.44698923   159.67639664 2183913.72036540 2162517.45788541 2254702.59842879 134673.13580633
       790   2099.44698923   160.71378832 2043602.72084845 2054479.22925747 1984196.07401678 214015.86653313
       800   2099.44698923   160.91232198 2092565.32592588 2003032.42225674 2235788.02852488 31650.54606652
       810   2099.44698923   161.63321414 2047889.88013224 2072004.45639628 2059373.65385607 -1702.22463895
       820   2099.44698923   162.24520455 2064955.26086342 2028404.03035472 2023299.66604281  8003.80555230
       830   2099.44698923   163.07970284 2157965.58769279 2160433.75545833 1992719.63724949 -58753.25055796
       840   2099.44698923   164.13307514 2108349.82558172 2126222.73090242 2074345.65922265 141203.56702628
       850   2099.44698923   163.58897921 2124980.25816397 2074974.46927262 2193173.78419470 -17874.98737621
       860   2099.44698923   163.27665679 2187002.75826118 2256330.94361026 2166964.86302942 -18989.26180806
       870   2099.44698923   164.51540005 2107407.69462158 2073918.14250595 2107162.95154636 30827.72424166
       880   2099.44698923   164.10672186 2154471.84254776 2195250.23761791 2080032.71650417 -4591.55795896
       890   2099.44698923   164.06143929 2176879.83521276 2248323.18307434 2145853.06196154 90348.49797803
       900   2099.44698923   163.60827225 2147204.89513714 2249400.39254043 2034569.63380404 167169.17299667
       910   2099.44698923   164.93790861 2054025.23005727 1968472.35330877 1979661.90362856 -68563.88536464
       920   2099.44698923   166.29541473 2023729.47638699 1928521.09208554 2095047.93031626 -28110.96355242
       930   2099.44698923   165.38376540 2005509.33611302 2016850.47979621 1978191.40065113 63166.16252639
       940   2099.44698923   165.18742183 2042471.32406495 2066187.99433120 2063598.75123361 -122960.27167999
       950   2099.44698923   165.35133170 2122358.75653755 2255413.38109445 2077381.53196645 -17416.82023558
       960   2099.44698923   165.39226558 2144161.69311772 2226921.45283105 2104845.62078326 70729.68856174
       970   2099.44698923   162.55649409 2069825.80658622 2049266.42594066 2063701.28381580 25119.43372782
       980   2099.44698923   162.88518815 2134270.73500595 2113574.94746581 2136194.67607560 26037.73961902
       990   2099.44698923   163.00976218 2159422.64911170 2104849.75796234 2211598.45564661 -21920.57700420
      1000   2099.44698923   162.83596289 2065630.19179701 2193344.37187055 2023288.18240067 -97151.62547102
      1010   2099.44698923   163.33358555 2002526.02099950 1978688.76683461 1994523.50262481  1094.99309445
      1020   2099.44698923   162.04141084 2142792.13475157 2208222.87913147 2057587.64422957 77120.03864538
      1030   2099.44698923   163.32956061 1983498.77175312 1922306.05426510 1967687.73611403 120002.61993543
      1040   2099.44698923   163.10271111 2088035.84845285 2196786.40881140 2011690.95043345 -21521.15715098
      1050   2099.44698923   164.33647287 2084287.93394067 2022410.65037566 2076670.94839839 -86708.24712865
      1060   2099.44698923   163.86843534 2114591.96730452 2107820.35745287 2151748.89671123 -94904.05108619
      1070   2099.44698923   165.20802637 2042008.02555444 1993397.08350307 2094318.00962457 78331.62887870
      1080   2099.44698923   165.23188447 2128923.69750126 2160709.40395676 2126106.64363119 120280.04615650
      1090   2099.44698923   167.57241007 2143843.25578025 2104569.65120462 2157685.63230271 18700.73077155
      1100   2099.44698923   166.64807993 2198354.09640677 2177240.87814150 2164011.11647135 13033.17080158
      1110   2099.44698923   166.94200241 2092258.88874294 2056977.47716526 1955978.38628609 121031.94718237
      1120   2099.44698923   166.87397149 2094535.09251905 2086838.06451348 2038797.70130841 109831.20222249
      1130   2099.44698923   166.12251130 2088049.18984431 2001517.78884530 1984755.65934108 73058.72994508
      1140   2099.44698923   166.91043238 2141792.57399273 2065155.47520206 2215690.35234565 -39886.40803164
      1150   2099.44698923   167.03799787 2095750.22383180 2138735.99420760 2156857.17304417 94958.35142320
      1160   2099.44698923   166.97525727 2004965.92899379 1988396.99953157 2006168.56732487 42671.15261257
      1170   2099.44698923   166.55310678 2027074.18356455 1984223.45846272 2041369.80388526 -40661.04523153
      1180   2099.44698923   167.97181533 2074999.31213186 2027674.79361219 2106829.48185000 104070.30951763
      1190   2099.44698923   168.21386053 2090973.22745843 1990682.27831074 2166186.91681947 -24582.78185951
      1200   2099.44698923   168.54278362 2147154.00339891 2082065.43213550 2146440.81399980 57643.32109855
      1210   2099.44698923   169.23699104 2160734.83593810 2204801.25026444 2058030.71478285 -33620.46435103
      1220   2099.44698923   170.20587022 2230460.75271153 2167263.94517412 2130784.30331233 -80334.47041995
      1230   2099.44698923   170.16604005 2143880.03495935 2153822.42378582 2114075.77685298  8311.95484783
      1240   2099.44698923   171.39291197 2007446.66719772 2127724.66448691 1868215.76503385 -116765.60385443
      1250   2099.44698923   170.23495258 2038534.85831510 2037335.65317383 1975442.35596157 91397.77698128
      1260   2099.44698923   169.09193097 2209176.34955061 2252245.01578506 2248697.39573206 26328.59070133
      1270   2099.44698923   169.89985570 2119868.27512158 2128940.46599431 2116242.03749168 -75749.00482241
      1280   2099.44698923   170.23514650 2107808.34141795 2057735.65889407 2139646.66826914 29749.04401380
      1290   2099.44698923   169.76826371 2174426.84377477 2183961.81998105 2242789.88859446 10723.72888418
      1300   2099.44698923   169.27761610 2047598.84820746 1951037.23596151 2117858.28247202   323.08172968
      1310   2099.44698923   170.14685804 2119294.51504645 2068986.13494510 2166150.35212864 -4024.31568294
      1320   2099.44698923   169.74125093 2001073.09927025 1945181.48769972 1998126.04759203 -32649.78876468
      1330   2099.44698923   169.02215510 2011603.75975522 1942465.34199245 2058737.51538035 -60630.54851759
      1340   2099.44698923   168.57063081 2072842.67847926 2202802.22114174 2058347.72724812 -4987.69582587
      1350   2099.44698923   169.10027759 2056127.88700278 2056178.84686577 2044045.82792046  9348.12965725
      1360   2099.44698923   168.22321405 2112741.64785852 2117722.13972351 2103676.92038474 24081.34487990
      1370   2099.44698923   168.01755393 2146656.62206050 2230840.23455217 1982138.04290746 -18832.48306908
      1380   2099.44698923   168.49870725 2102873.46758903 2166258.04406536 1905101.27793325 14076.32379449
      1390   2099.44698923   169.89014533 2130458.83415028 2120542.50389561 2156011.49407052 57872.20182037
      1400   2099.44698923   170.21977559 2162051.98438647 2128726.81209678 2297411.78091740 -16766.75673311
      1410   2099.44698923   170.88865916 2139012.70670783 2029289.64803363 2256127.79572820 -27428.00312542
      1420   2099.44698923   171.31707542 2139780.82242045 2017754.43734883 2116129.39562454 68656.11525540
      1430   2099.44698923   170.87950692 2132693.73274778 2001418.89256954 2120476.11673786 -56876.11228861
      1440   2099.44698923   171.41605383 2096747.14022203 2084126.02225864 2009825.02633636 51138.07084540
      1450   2099.44698923   171.63394811 2002148.57328884 2094428.58204774 1872572.27483741 -4679.27249345
      1460   2099.44698923   170.87319143 2104868.91824612 1870279.85828294 2205576.51992859 -86777.60789190
      1470   2099.44698923   171.68183432 2050740.91392280 1982621.22145650 2081023.75094127 -30359.22321428
      1480   2099.44698923   172.31952185 2029968.40300811 2091500.48558471 1987061.12628892 -28673.61798246
      1490   2099.44698923   172.72654999 2015806.70092615 2170665.13172411 1917824.11107187 -136269.49346675
      1500   2099.44698923   172.74621240 2119625.74327553 2072262.46905078 2158307.17358880 -122001.17562514
      1510   2099.44698923   172.43175797 2025021.62842096 2138278.54547578 2016613.51583300 -3113.17236327
      1520   2099.44698923   173.76560734 2086245.34966389 2146222.35110922 1990312.58930666 28645.89700817
      1530   2099.44698923   173.84625471 2054904.02858711 2080536.96124998 2121751.25261245 46726.35878274
      1540   2099.44698923   173.69548852 2104322.26862789 2100541.94538574 2106137.74771642 97069.07427794
      1550   2099.44698923   174.06724858 2043248.64909562 2064583.41524137 1997613.90224292 -23901.36319085
      1560   2099.44698923   173.65509023 2062020.11849317 2095966.96502768 2011129.21893939 49973.82559692
      1570   2099.44698923   173.73233953 2110442.74551638 2040972.97918203 2088083.52836648 58066.00319028
      1580   2099.44698923   174.15824991 2249324.06538751 2295427.11794586 2220866.32833585 -28412.67835234
      1590   2099.44698923   173.30573218 2131767.95423187 2216129.07739097 2052659.38731552 23137.47595512
      1600   2099.44698923   172.72929695 2116938.66565993 2178936.11155898 2048982.16011053 82394.22991963
      1610   2099.44698923   172.15296060 1998233.83126826 2040185.12420581 1968167.63632379 23936.95053192
      1620   2099.44698923   171.78948455 2152414.13419804 2293150.14141982 2130207.14363919  9303.80512387
      1630   2099.44698923   173.54208079 2110770.09896524 2091468.36399856 2177837.94358217 -112832.55894423
      1640   2099.44698923   171.58613702 2137095.65385743 2138919.34242325 2143803.19022173 71596.30417152
      1650   2099.44698923   172.59161125 2054975.83175087 2027200.26235906 2051515.30522331 -98626.83537701
      1660   2099.44698923   174.42608250 2201947.17163844 2270533.24109638 2177953.93655609 -25719.06563267
      1670   2099.44698923   174.66017089 2148309.75058575 2313009.42982016 2165202.25022970 -56078.76717437
      1680   2099.44698923   175.14391955 2119506.23744982 2313785.68284464 1948675.67571624 -65671.83117661
      1690   2099.44698923   174.74621566 2064614.95221061 1969820.87842891 2034283.78401355 -33699.75936716
      1700   2099.44698923   175.06756711 2121143.18685468 2118846.76690095 2101075.38531416 -65410.78949626
      1710   2099.44698923   174.93836840 2157553.62663735 2078748.74844479 2241092.12410017 -99248.06396711
      1720   2099.44698923   174.75954383 2135096.17101527 2151754.10137550 2105496.28391693 15735.88255104
      1730   2099.44698923   174.70665761 2090663.10374303 2087382.48716571 2066603.23848964 -62561.61422170
      1740   2099.44698923   174.94946799 2071015.66072468 2067936.79897042 2159646.05110541 -21512.37232692
      1750   2099.44698923   176.16934558 2091190.48853221 2056239.74552910 2135595.26852427  7725.52732263
      1760   2099.44698923   175.51860199 2135519.82681347 2087844.02472558 2234323.27975236 -58206.39587218
      1770   2099.44698923   176.13886568 2304246.26706918 2217839.33620271 2395443.09690078 -45900.48633116
      1780   2099.44698923   174.95943352 2230963.11916690 2234222.70897756 2216857.54982700 48384.05688975
      1790   2099.44698923   176.21530782 2116227.42149087 1971914.91761226 2110891.38888720 -17885.94305469
      1800   2099.44698923   175.31172147 2050795.36181012 2147202.34405391 2025012.04829417 129034.55172234
      1810   2099.44698923   174.86106792 2127295.70212819 2068917.54048793 2114600.75029649  2298.74993755
      1820   2099.44698923   176.10256053 2186133.74511351 2254937.78505788 2012259.29200567 -22789.95415623
      1830   2099.44698923   176.96962552 2069069.42488062 2107761.47863282 2053605.82023978 50149.58010936
      1840   2099.44698923   176.89106469 2082523.30428253 2116188.46643930 1988635.20682504 109173.27548498
      1850   2099.44698923   176.68940424 2160078.36560926 2246847.66516451 2119802.87794220 -27176.11891060
      1860   2099.44698923   177.33852498 1985355.93427484 2050239.74741773 2041071.65336007  7666.38361479
      1870   2099.44698923   176.02103786 1998279.76276858 1895386.38390186 1973683.53661368 -17518.13009019
      1880   2099.44698923   177.72821179 2032232.48551237 2199395.93553338 1933125.06558093 -12770.57946885
      1890   2099.44698923   176.06512870 2055397.72529062 2160237.56713553 1896794.25883299 -62078.37232799
      1900   2099.44698923   177.61304936 2141340.19826047 2140068.74805311 2082053.42480785 -41658.01008380
      1910   2099.44698923   177.54858211 2139074.07700296 2205126.32227044 2173303.75398390 82589.93528196
      1920   2099.44698923   177.98638560 2050837.55770902 2048454.09614426 2087208.10668847 -13898.23829272
      1930   2099.44698923   178.93053376 2048451.40218711 1893347.24530875 2168389.36568868 49250.32625701
      1940   2099.44698923   177.67065278 2003989.31997591 1961857.54065587 2030080.76278604 -6629.82955803
      1950   2099.44698923   177.85891746 1988335.82805743 1967759.98325713 1907343.68480253 45814.50149073
      1960   2099.44698923   177.62160576 2111910.66096559 2159786.98657515 2103028.53323572 51946.56425808
      1970   2099.44698923   176.27935973 2127731.34314723 2178583.14275802 2056629.63951371 -87198.67992398
      1980   2099.44698923   176.80499887 2156411.08886277 2172212.65624708 2155875.63215539 65355.23567098
      1990   2099.44698923   178.35434641 2100169.69201692 2092393.03883065 2073013.15142734 47946.05896865
      2000   2099.44698923   179.03920352 2085120.39659205 2119204.00544264 2038171.77865358 -4801.17973982
Loop time of 87.4745 on 1 procs for 2000 steps with 256 atoms

Performance: 3.951 ns/day, 6.075 hours/ns, 22.864 timesteps/s, 5.853 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.87      | 86.87      | 86.87      |   0.0 | 99.31
Neigh   | 0.55118    | 0.55118    | 0.55118    |   0.0 |  0.63
Comm    | 0.03131    | 0.03131    | 0.03131    |   0.0 |  0.04
Output  | 0.0056033  | 0.0056033  | 0.0056033  |   0.0 |  0.01
Modify  | 0.0070439  | 0.0070439  | 0.0070439  |   0.0 |  0.01
Other   |            | 0.008988   |            |       |  0.01

Nlocal:            256 ave         256 max         256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1935 ave        1935 max        1935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          17836 ave       17836 max       17836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        35672 ave       35672 max       35672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35672
Ave neighs/atom = 139.34375
Neighbor list builds = 397
Dangerous builds = 391

Total wall time: 0:01:27
